1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate

C47H47Cl2N9O7 — CID 91575567

IUPAC1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(=O)CCC(=O)Oc4c(Cl)nc(Cc5ccc(NC(=O)c6ccc(N(C)C)cc6)cc5)nc4N(C)C)c(N(C)C)n3)cc2)cc1
InChIInChI=1S/C47H47Cl2N9O7/c1-56(2)34-20-12-30(13-21-34)46(61)50-32-16-8-28(9-17-32)26-36-52-42(48)40(44(54-36)57(3)4)64-38(59)24-25-39(60)65-41-43(49)53-37(55-45(41)58(5)6)27-29-10-18-33(19-11-29)51-47(62)31-14-22-35(63-7)23-15-31/h8-23H,24-27H2,1-7H3,(H,50,61)(H,51,62)
InChIKeyLQJQOBKDCDESEO-UHFFFAOYSA-N
MW920.85 g/mol
LogP7.76
Rot. Bonds17

About 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate

1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate (PubChem CID 91575567) has the molecular formula C47H47Cl2N9O7 and a molecular weight of 920.85 g/mol. Its IUPAC name is 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate.

Molecular Properties

Compound Name1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate
PubChem CID91575567
Molecular FormulaC47H47Cl2N9O7
Molecular Weight920.85 g/mol
Exact Mass919.30
IUPAC Name1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(=O)CCC(=O)Oc4c(Cl)nc(Cc5ccc(NC(=O)c6ccc(N(C)C)cc6)cc5)nc4N(C)C)c(N(C)C)n3)cc2)cc1
InChIInChI=1S/C47H47Cl2N9O7/c1-56(2)34-20-12-30(13-21-34)46(61)50-32-16-8-28(9-17-32)26-36-52-42(48)40(44(54-36)57(3)4)64-38(59)24-25-39(60)65-41-43(49)53-37(55-45(41)58(5)6)27-29-10-18-33(19-11-29)51-47(62)31-14-22-35(63-7)23-15-31/h8-23H,24-27H2,1-7H3,(H,50,61)(H,51,62)
InChIKeyLQJQOBKDCDESEO-UHFFFAOYSA-N
XLogP7.76
TPSA181.31 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.85
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate with MolForge

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Related Compounds

[4-Chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 87271835
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl] 4-(dipropylamino)benzoate;N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-propoxybenzamide
CID 90714822
[4-(Dimethylamino)-2-[[4-[(3-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 90735773
[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 90768406
[4-Chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 90955950
[4-Chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91007376
[4-Chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91295768
[4-(Dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91331900
[4-Chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[2-(3-phenoxyphenyl)acetyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91346400
[4-Chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
CID 91388963
[4-(Dimethylamino)-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91563290
[4-Chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91566633

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate?
The IUPAC name of 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate (CID 91575567) is 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate.
What is the SMILES notation for 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate?
The canonical SMILES for 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate is COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(=O)CCC(=O)Oc4c(Cl)nc(Cc5ccc(NC(=O)c6ccc(N(C)C)cc6)cc5)nc4N(C)C)c(N(C)C)n3)cc2)cc1.
What is the InChIKey of 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate?
The InChIKey is LQJQOBKDCDESEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47Cl2N9O7/c1-56(2)34-20-12-30(13-21-34)46(61)50-32-16-8-28(9-17-32)26-36-52-42(48)40(44(54-36)57(3)4)64-38(59)24-25-39(60)65-41-43(49)53-37(55-45(41)58(5)6)27-29-10-18-33(19-11-29)51-47(62)31-14-22-35(63-7)23-15-31/h8-23H,24-27H2,1-7H3,(H,50,61)(H,51,62).
What are the key properties of 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate?
1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate has a molecular weight of 920.85 g/mol, XLogP of 7.76, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] 4-O-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] butanedioate is sourced from PubChem (CID 91575567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).